(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene

C14H10Cl5NO3 — CID 10319819

IUPAC(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
SMILESCO[C@@]1(Cl)[C@@]2(Cl)C[C@H](c3cccc([N+](=O)[O-])c3)[C@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C14H10Cl5NO3/c1-23-14(19)12(17)6-9(13(14,18)11(16)10(12)15)7-3-2-4-8(5-7)20(21)22/h2-5,9H,6H2,1H3/t9-,12-,13+,14+/m1/s1
InChIKeyACTPDCRRVNLDQS-QQUHWDOBSA-N
MW417.50 g/mol
LogP5.32
Rot. Bonds3

About (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene

(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 10319819) has the molecular formula C14H10Cl5NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
PubChem CID10319819
Molecular FormulaC14H10Cl5NO3
Molecular Weight417.50 g/mol
Exact Mass414.91
IUPAC Name(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
SMILESCO[C@@]1(Cl)[C@@]2(Cl)C[C@H](c3cccc([N+](=O)[O-])c3)[C@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C14H10Cl5NO3/c1-23-14(19)12(17)6-9(13(14,18)11(16)10(12)15)7-3-2-4-8(5-7)20(21)22/h2-5,9H,6H2,1H3/t9-,12-,13+,14+/m1/s1
InChIKeyACTPDCRRVNLDQS-QQUHWDOBSA-N
XLogP5.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
dimethyl 4-(3-nitrophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 102485846
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
1,2,3,4,7,7-hexachloro-5-phenylbicyclo[2.2.1]hept-2-ene
CID 71317214
(3-nitrophenyl)cycloheptane
CID 142001294
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene (CID 10319819) is (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene is CO[C@@]1(Cl)[C@@]2(Cl)C[C@H](c3cccc([N+](=O)[O-])c3)[C@]1(Cl)C(Cl)=C2Cl.
What is the InChIKey of (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is ACTPDCRRVNLDQS-QQUHWDOBSA-N. The full InChI is InChI=1S/C14H10Cl5NO3/c1-23-14(19)12(17)6-9(13(14,18)11(16)10(12)15)7-3-2-4-8(5-7)20(21)22/h2-5,9H,6H2,1H3/t9-,12-,13+,14+/m1/s1.
What are the key properties of (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 417.50 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10319819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).