(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide

C17H19N3O4 — CID 7070884

IUPAC(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-2-11-18-16(21)12-7-3-4-8-13(12)17(22)19-14-9-5-6-10-15(14)20(23)24/h2-6,9-10,12-13H,1,7-8,11H2,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeyJLQPQZNXOIIXPL-STQMWFEESA-N
MW329.36 g/mol
LogP2.42
Rot. Bonds6

About (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide

(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide (PubChem CID 7070884) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide
PubChem CID7070884
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-2-11-18-16(21)12-7-3-4-8-13(12)17(22)19-14-9-5-6-10-15(14)20(23)24/h2-6,9-10,12-13H,1,7-8,11H2,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeyJLQPQZNXOIIXPL-STQMWFEESA-N
XLogP2.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

(1R,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide
CID 7070883
(1S,6R)-6-(prop-2-enylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6993065
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
methyl 2-[[2-(prop-2-enylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109131158
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
(1S)-N-(2-nitrophenyl)-2,2-diphenylcyclopropane-1-carboxamide
CID 7070939
N-(2-nitrophenyl)oxolane-2-carboxamide
CID 5093204
(1S,5S)-N-(2-nitrophenyl)-7-phenylbicyclo[3.1.1]heptane-6-carboxamide
CID 7375073
trans-[2-(2-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778509
1-(2-nitrophenyl)-3-phenylurea
CID 4109613

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide (CID 7070884) is (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide is C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is JLQPQZNXOIIXPL-STQMWFEESA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-11-18-16(21)12-7-3-4-8-13(12)17(22)19-14-9-5-6-10-15(14)20(23)24/h2-6,9-10,12-13H,1,7-8,11H2,(H,18,21)(H,19,22)/t12-,13-/m0/s1.
What are the key properties of (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide?
(1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 329.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-N-(2-nitrophenyl)-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 7070884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).