N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide

C18H18N4O3 — CID 75158870

IUPACN-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1NNC2c3ccccc3CCC12
InChIInChI=1S/C18H18N4O3/c23-18(19-12-5-3-6-13(10-12)22(24)25)17-15-9-8-11-4-1-2-7-14(11)16(15)20-21-17/h1-7,10,15-17,20-21H,8-9H2,(H,19,23)
InChIKeyZXGULBKNMCTFOA-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.31
Rot. Bonds3

About N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide

N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide (PubChem CID 75158870) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
PubChem CID75158870
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C1NNC2c3ccccc3CCC12
InChIInChI=1S/C18H18N4O3/c23-18(19-12-5-3-6-13(10-12)22(24)25)17-15-9-8-11-4-1-2-7-14(11)16(15)20-21-17/h1-7,10,15-17,20-21H,8-9H2,(H,19,23)
InChIKeyZXGULBKNMCTFOA-UHFFFAOYSA-N
XLogP2.31
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea
CID 71931096
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129
(5S)-11-methyl-N-(3-nitrophenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527082
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
(2R,3S)-2-methyl-N-(3-nitrophenyl)morpholine-3-carboxamide
CID 120917022
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide (CID 75158870) is N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C1NNC2c3ccccc3CCC12.
What is the InChIKey of N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
The InChIKey is ZXGULBKNMCTFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-18(19-12-5-3-6-13(10-12)22(24)25)17-15-9-8-11-4-1-2-7-14(11)16(15)20-21-17/h1-7,10,15-17,20-21H,8-9H2,(H,19,23).
What are the key properties of N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide?
N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 75158870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).