(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H15ClN2O4 — CID 7471496

IUPAC(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C18H15ClN2O4/c1-8(2)14-10-4-5-11(14)16-15(10)17(22)20(18(16)23)12-6-3-9(19)7-13(12)21(24)25/h3-7,10-11,15-16H,1-2H3/t10-,11-,15-,16+/m1/s1
InChIKeyHGNVSTHRDNMEFZ-WVATUKLVSA-N
MW358.78 g/mol
LogP3.51
Rot. Bonds2

About (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7471496) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7471496
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12
InChIInChI=1S/C18H15ClN2O4/c1-8(2)14-10-4-5-11(14)16-15(10)17(22)20(18(16)23)12-6-3-9(19)7-13(12)21(24)25/h3-7,10-11,15-16H,1-2H3/t10-,11-,15-,16+/m1/s1
InChIKeyHGNVSTHRDNMEFZ-WVATUKLVSA-N
XLogP3.51
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18555587
(1R,2S,6S,7R)-4-(4-methyl-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198569
(1R,2R,6S,7R)-4-(4-methoxy-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198603
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98204395
(1S,2R,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575637
(1S,2S,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306127
4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4112984
(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975220
(3aS,4S,7S,7aS)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070428
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
(3aS,4R,7S,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763690
(1S,2S,6R,7S)-4-(2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126377255

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7471496) is (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12.
What is the InChIKey of (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HGNVSTHRDNMEFZ-WVATUKLVSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-8(2)14-10-4-5-11(14)16-15(10)17(22)20(18(16)23)12-6-3-9(19)7-13(12)21(24)25/h3-7,10-11,15-16H,1-2H3/t10-,11-,15-,16+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 358.78 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7471496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).