N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine

C16H10ClN3O4 — CID 2849337

IUPACN-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN3O4/c17-10-5-7-11(8-6-10)18-16-13-4-2-1-3-12(13)14(19(21)22)9-15(16)20(23)24/h1-9,18H
InChIKeyVQRAACBAPSPIKS-UHFFFAOYSA-N
MW343.73 g/mol
LogP5.05
Rot. Bonds4

About N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine

N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine (PubChem CID 2849337) has the molecular formula C16H10ClN3O4 and a molecular weight of 343.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine
PubChem CID2849337
Molecular FormulaC16H10ClN3O4
Molecular Weight343.73 g/mol
Exact Mass343.04
IUPAC NameN-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H10ClN3O4/c17-10-5-7-11(8-6-10)18-16-13-4-2-1-3-12(13)14(19(21)22)9-15(16)20(23)24/h1-9,18H
InChIKeyVQRAACBAPSPIKS-UHFFFAOYSA-N
XLogP5.05
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.73
LogP ≤ 55.05
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-[(2,4-dinitronaphthalen-1-yl)amino]benzene-1,3-dicarbonitrile
CID 20567274
1,2-dichloro-4-nitronaphthalene
CID 154116604
2,4-dinitronaphthalene-1-thiol
CID 163754778
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
4-nitronaphthalene-1,2-diol
CID 54339442
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
CID 3918311

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine?
The IUPAC name of N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine (CID 2849337) is N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine.
What is the SMILES notation for N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine?
The canonical SMILES for N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine is O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine?
The InChIKey is VQRAACBAPSPIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4/c17-10-5-7-11(8-6-10)18-16-13-4-2-1-3-12(13)14(19(21)22)9-15(16)20(23)24/h1-9,18H.
What are the key properties of N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine?
N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine has a molecular weight of 343.73 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,4-dinitronaphthalen-1-amine is sourced from PubChem (CID 2849337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).