4-(4-methoxyanilino)-3-nitrobenzonitrile

C14H11N3O3 — CID 2988965

IUPAC4-(4-methoxyanilino)-3-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O3/c1-20-12-5-3-11(4-6-12)16-13-7-2-10(9-15)8-14(13)17(18)19/h2-8,16H,1H3
InChIKeyHSYMBTDTEKWOPE-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.22
Rot. Bonds4

About 4-(4-methoxyanilino)-3-nitrobenzonitrile

4-(4-methoxyanilino)-3-nitrobenzonitrile (PubChem CID 2988965) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3-nitrobenzonitrile
PubChem CID2988965
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-(4-methoxyanilino)-3-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O3/c1-20-12-5-3-11(4-6-12)16-13-7-2-10(9-15)8-14(13)17(18)19/h2-8,16H,1H3
InChIKeyHSYMBTDTEKWOPE-UHFFFAOYSA-N
XLogP3.22
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
4-(4-methoxyphenyl)-2-nitro-N-phenylaniline
CID 54070021
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-methoxyanilino)-3-nitrobenzonitrile (CID 2988965) is 4-(4-methoxyanilino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-methoxyanilino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-methoxyanilino)-3-nitrobenzonitrile is COc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3-nitrobenzonitrile?
The InChIKey is HSYMBTDTEKWOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-12-5-3-11(4-6-12)16-13-7-2-10(9-15)8-14(13)17(18)19/h2-8,16H,1H3.
What are the key properties of 4-(4-methoxyanilino)-3-nitrobenzonitrile?
4-(4-methoxyanilino)-3-nitrobenzonitrile has a molecular weight of 269.26 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3-nitrobenzonitrile is sourced from PubChem (CID 2988965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).