3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine

C16H14N2O3 — CID 101462777

IUPAC3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine
SMILESCOc1cccc(C2C([N+](=O)[O-])=C(N)c3ccccc32)c1
InChIInChI=1S/C16H14N2O3/c1-21-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(17)16(14)18(19)20/h2-9,14H,17H2,1H3
InChIKeyPKLQJBURNQRTMO-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.74
Rot. Bonds3

About 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine

3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine (PubChem CID 101462777) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine
PubChem CID101462777
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine
SMILESCOc1cccc(C2C([N+](=O)[O-])=C(N)c3ccccc32)c1
InChIInChI=1S/C16H14N2O3/c1-21-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(17)16(14)18(19)20/h2-9,14H,17H2,1H3
InChIKeyPKLQJBURNQRTMO-UHFFFAOYSA-N
XLogP2.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

(9R,18S,27R)-9,18,27-tris(3-methoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 11592706
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
2-[2-(3-methoxyphenyl)aziridin-1-yl]isoindole-1,3-dione
CID 13275798
[3-[(1R)-3-amino-2-nitro-7-oxo-1,4,5,6-tetrahydroinden-1-yl]phenyl] 2-methoxyethyl carbonate
CID 51415295
1-ethyl-3-(3-methoxyphenyl)-3H-indol-2-one
CID 141342791
(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 24755799
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
5-amino-7-(3-methoxyphenyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-8-nitro-1,2,3,7-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 177497569
2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde
CID 101462297
(2S,2'S)-2'-(3-methoxyphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473548
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine?
The IUPAC name of 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine (CID 101462777) is 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine?
The canonical SMILES for 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine is COc1cccc(C2C([N+](=O)[O-])=C(N)c3ccccc32)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine?
The InChIKey is PKLQJBURNQRTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(17)16(14)18(19)20/h2-9,14H,17H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine?
3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine has a molecular weight of 282.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine is sourced from PubChem (CID 101462777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).