4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile

C14H9N5O2 — CID 3810090

IUPAC4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Nc2ccccc2N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H9N5O2/c15-7-9-5-13(14(19(20)21)6-10(9)8-16)18-12-4-2-1-3-11(12)17/h1-6,18H,17H2
InChIKeyDHZGALQFXLXNDQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.66
Rot. Bonds3

About 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile

4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 3810090) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID3810090
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Nc2ccccc2N)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H9N5O2/c15-7-9-5-13(14(19(20)21)6-10(9)8-16)18-12-4-2-1-3-11(12)17/h1-6,18H,17H2
InChIKeyDHZGALQFXLXNDQ-UHFFFAOYSA-N
XLogP2.66
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile (CID 3810090) is 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(Nc2ccccc2N)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is DHZGALQFXLXNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c15-7-9-5-13(14(19(20)21)6-10(9)8-16)18-12-4-2-1-3-11(12)17/h1-6,18H,17H2.
What are the key properties of 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 279.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoanilino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 3810090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).