N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide

C18H18N4O6 — CID 24539895

IUPACN'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H18N4O6/c1-10(21-17(25)13-7-2-3-8-14(13)18(21)26)15(23)19-20-16(24)11-5-4-6-12(9-11)22(27)28/h2-6,9-10,13-14H,7-8H2,1H3,(H,19,23)(H,20,24)/t10-,13?,14?/m0/s1
InChIKeyDCNXMIWVHMFDSO-FNBIGBAISA-N
MW386.36 g/mol
LogP0.70
Rot. Bonds4

About N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide

N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide (PubChem CID 24539895) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide
PubChem CID24539895
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H18N4O6/c1-10(21-17(25)13-7-2-3-8-14(13)18(21)26)15(23)19-20-16(24)11-5-4-6-12(9-11)22(27)28/h2-6,9-10,13-14H,7-8H2,1H3,(H,19,23)(H,20,24)/t10-,13?,14?/m0/s1
InChIKeyDCNXMIWVHMFDSO-FNBIGBAISA-N
XLogP0.70
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513857
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
4-fluoro-N-[3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18275153
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide (CID 24539895) is N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide is C[C@@H](C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide?
The InChIKey is DCNXMIWVHMFDSO-FNBIGBAISA-N. The full InChI is InChI=1S/C18H18N4O6/c1-10(21-17(25)13-7-2-3-8-14(13)18(21)26)15(23)19-20-16(24)11-5-4-6-12(9-11)22(27)28/h2-6,9-10,13-14H,7-8H2,1H3,(H,19,23)(H,20,24)/t10-,13?,14?/m0/s1.
What are the key properties of N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide?
N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide has a molecular weight of 386.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 24539895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).