4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide

C16H14ClN3O3 — CID 52505874

IUPAC4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCc3c(Cl)cccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O3/c17-12-3-1-2-11-10(12)5-7-13(11)19-14-6-4-9(16(18)21)8-15(14)20(22)23/h1-4,6,8,13,19H,5,7H2,(H2,18,21)/t13-/m1/s1
InChIKeyIGLDFXMDDZYLIX-CYBMUJFWSA-N
MW331.76 g/mol
LogP3.45
Rot. Bonds4

About 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide

4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide (PubChem CID 52505874) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide
PubChem CID52505874
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCc3c(Cl)cccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O3/c17-12-3-1-2-11-10(12)5-7-13(11)19-14-6-4-9(16(18)21)8-15(14)20(22)23/h1-4,6,8,13,19H,5,7H2,(H2,18,21)/t13-/m1/s1
InChIKeyIGLDFXMDDZYLIX-CYBMUJFWSA-N
XLogP3.45
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-3-nitrophenol
CID 83065641
N-cyclopropyl-4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitrobenzamide
CID 51301435
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]urea
CID 129403037
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide (CID 52505874) is 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide is NC(=O)c1ccc(N[C@@H]2CCc3c(Cl)cccc32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide?
The InChIKey is IGLDFXMDDZYLIX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-12-3-1-2-11-10(12)5-7-13(11)19-14-6-4-9(16(18)21)8-15(14)20(22)23/h1-4,6,8,13,19H,5,7H2,(H2,18,21)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide?
4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide has a molecular weight of 331.76 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzamide is sourced from PubChem (CID 52505874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).