(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide

C17H20N2O3 — CID 1279422

IUPAC(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@H]2C=CCCCC[C@H]21
InChIInChI=1S/C17H20N2O3/c1-11-8-9-12(19(21)22)10-15(11)18-17(20)16-13-6-4-2-3-5-7-14(13)16/h4,6,8-10,13-14,16H,2-3,5,7H2,1H3,(H,18,20)/t13-,14+,16+/m0/s1
InChIKeyVSOZXAHPNMJONZ-SQWLQELKSA-N
MW300.36 g/mol
LogP3.83
Rot. Bonds3

About (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide

(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide (PubChem CID 1279422) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide.

Molecular Properties

Compound Name(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide
PubChem CID1279422
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@H]2C=CCCCC[C@H]21
InChIInChI=1S/C17H20N2O3/c1-11-8-9-12(19(21)22)10-15(11)18-17(20)16-13-6-4-2-3-5-7-14(13)16/h4,6,8-10,13-14,16H,2-3,5,7H2,1H3,(H,18,20)/t13-,14+,16+/m0/s1
InChIKeyVSOZXAHPNMJONZ-SQWLQELKSA-N
XLogP3.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98395083
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
(1S,6R)-N-[3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-4-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 1113205
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide?
The IUPAC name of (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide (CID 1279422) is (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide.
What is the SMILES notation for (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide?
The canonical SMILES for (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1[C@H]2C=CCCCC[C@H]21.
What is the InChIKey of (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide?
The InChIKey is VSOZXAHPNMJONZ-SQWLQELKSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-9-12(19(21)22)10-15(11)18-17(20)16-13-6-4-2-3-5-7-14(13)16/h4,6,8-10,13-14,16H,2-3,5,7H2,1H3,(H,18,20)/t13-,14+,16+/m0/s1.
What are the key properties of (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide?
(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide is sourced from PubChem (CID 1279422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).