(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15N2O5- — CID 11900686

IUPAC(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16N2O5/c1-8-6-11(18(22)23)4-5-12(8)17-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,17,19)(H,20,21)/p-1/t9-,10+,13-,14+/m1/s1
InChIKeyHWGBWQBVDRKTPZ-QOBDMFJFSA-M
MW315.31 g/mol
LogP1.03
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11900686) has the molecular formula C16H15N2O5- and a molecular weight of 315.31 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11900686
Molecular FormulaC16H15N2O5-
Molecular Weight315.31 g/mol
Exact Mass315.10
IUPAC Name(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H16N2O5/c1-8-6-11(18(22)23)4-5-12(8)17-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,17,19)(H,20,21)/p-1/t9-,10+,13-,14+/m1/s1
InChIKeyHWGBWQBVDRKTPZ-QOBDMFJFSA-M
XLogP1.03
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2S,3S,4R)-3-[(4-methoxy-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557835
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
(1R,2S,3R,4S)-3-[(4-benzamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11904433
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
4-amino-N-(2-methyl-4-nitrophenyl)oxolane-3-carboxamide
CID 66240231
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11900686) is (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HWGBWQBVDRKTPZ-QOBDMFJFSA-M. The full InChI is InChI=1S/C16H16N2O5/c1-8-6-11(18(22)23)4-5-12(8)17-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,17,19)(H,20,21)/p-1/t9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 315.31 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(2-methyl-4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11900686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).