4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid

C17H11N3O6 — CID 2829323

IUPAC4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6/c21-17(22)11-8-14(19(23)24)16(15(9-11)20(25)26)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-9,18H,(H,21,22)
InChIKeyBDGZNKMKXGFBIU-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.10
Rot. Bonds5

About 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid

4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid (PubChem CID 2829323) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid
PubChem CID2829323
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O6/c21-17(22)11-8-14(19(23)24)16(15(9-11)20(25)26)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-9,18H,(H,21,22)
InChIKeyBDGZNKMKXGFBIU-UHFFFAOYSA-N
XLogP4.10
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
CID 3080365
3-(2,4,6-Trinitrophenylamino)benzoic acid
CID 631571
3-(2,4-Dinitroanilino)benzoic acid
CID 617499
N-Naphthalen-1-yl-3-nitro-phthalamic acid
CID 746610
3-[(4-Nitronaphthalen-1-Yl)amino]benzoic Acid
CID 56851703
N-Naphthalen-2-yl-3-nitro-phthalamic acid
CID 746592
3-Nitro-4-(p-tolylamino)benzoic acid
CID 2850604
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3,5-dinitrobenzoic acid
CID 16194155
4-Anilino-3-nitrobenzoic acid
CID 3824366
4-(4-Isopropylanilino)-3-nitrobenzoic acid
CID 15995050
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3-nitrobenzoic acid
CID 15995903
4-[(2,3-Dimethylphenyl)amino]-3-nitrobenzoic acid
CID 16003671

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid?
The IUPAC name of 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid (CID 2829323) is 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid?
The InChIKey is BDGZNKMKXGFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-17(22)11-8-14(19(23)24)16(15(9-11)20(25)26)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-9,18H,(H,21,22).
What are the key properties of 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid?
4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid has a molecular weight of 353.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylamino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 2829323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).