2,3-bis(4-nitrophenyl)naphthalen-1-amine

C22H15N3O4 — CID 139604402

IUPAC2,3-bis(4-nitrophenyl)naphthalen-1-amine
SMILESNc1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc12
InChIInChI=1S/C22H15N3O4/c23-22-19-4-2-1-3-16(19)13-20(14-5-9-17(10-6-14)24(26)27)21(22)15-7-11-18(12-8-15)25(28)29/h1-13H,23H2
InChIKeyQGFBXEHHSPCUDJ-UHFFFAOYSA-N
MW385.38 g/mol
LogP5.57
Rot. Bonds4

About 2,3-bis(4-nitrophenyl)naphthalen-1-amine

2,3-bis(4-nitrophenyl)naphthalen-1-amine (PubChem CID 139604402) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2,3-bis(4-nitrophenyl)naphthalen-1-amine.

Molecular Properties

Compound Name2,3-bis(4-nitrophenyl)naphthalen-1-amine
PubChem CID139604402
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name2,3-bis(4-nitrophenyl)naphthalen-1-amine
SMILESNc1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc12
InChIInChI=1S/C22H15N3O4/c23-22-19-4-2-1-3-16(19)13-20(14-5-9-17(10-6-14)24(26)27)21(22)15-7-11-18(12-8-15)25(28)29/h1-13H,23H2
InChIKeyQGFBXEHHSPCUDJ-UHFFFAOYSA-N
XLogP5.57
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,3,7-triphenylnaphthalen-1-amine
CID 174953963
9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
1-(4-nitrophenyl)phenanthren-4-amine
CID 174932907
4-(4-nitrophenyl)naphthalene-2-carboxylic acid
CID 174446453
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
5-[2-(3,4-diaminophenyl)-10-phenanthren-9-ylanthracen-9-yl]benzene-1,2,3-triamine
CID 163806487
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-nitrophenyl)naphthalen-1-amine?
The IUPAC name of 2,3-bis(4-nitrophenyl)naphthalen-1-amine (CID 139604402) is 2,3-bis(4-nitrophenyl)naphthalen-1-amine.
What is the SMILES notation for 2,3-bis(4-nitrophenyl)naphthalen-1-amine?
The canonical SMILES for 2,3-bis(4-nitrophenyl)naphthalen-1-amine is Nc1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)cc2ccccc12.
What is the InChIKey of 2,3-bis(4-nitrophenyl)naphthalen-1-amine?
The InChIKey is QGFBXEHHSPCUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c23-22-19-4-2-1-3-16(19)13-20(14-5-9-17(10-6-14)24(26)27)21(22)15-7-11-18(12-8-15)25(28)29/h1-13H,23H2.
What are the key properties of 2,3-bis(4-nitrophenyl)naphthalen-1-amine?
2,3-bis(4-nitrophenyl)naphthalen-1-amine has a molecular weight of 385.38 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-nitrophenyl)naphthalen-1-amine is sourced from PubChem (CID 139604402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).