1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine

C16H13N3O2 — CID 106751534

IUPAC1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc3ccccc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,17H2
InChIKeyKJFSFPIJBKGBRM-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.07
Rot. Bonds3

About 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine

1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine (PubChem CID 106751534) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
PubChem CID106751534
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc3ccccc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,17H2
InChIKeyKJFSFPIJBKGBRM-UHFFFAOYSA-N
XLogP4.07
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
CID 106749983
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 7142
N-(3-amino-4-nitrophenyl)benzamide
CID 3685591
1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751443
1-N-[2-(2-methoxyethyl)phenyl]-4-nitrobenzene-1,3-diamine
CID 106751907
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
N-naphthalen-2-yl-5-nitropyrimidin-2-amine
CID 2863534
N-pentacen-2-ylpentacen-2-amine
CID 91227915

Frequently Asked Questions

What is the IUPAC name of 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine (CID 106751534) is 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine is Nc1cc(Nc2ccc3ccccc3c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine?
The InChIKey is KJFSFPIJBKGBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-15-10-14(7-8-16(15)19(20)21)18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,18H,17H2.
What are the key properties of 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine?
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine has a molecular weight of 279.30 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).