1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid

C13H10N2O5 — CID 139721854

IUPAC1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid
SMILESNC(=O)c1c(C(=O)O)c(C(=O)O)c(N)c2ccccc12
InChIInChI=1S/C13H10N2O5/c14-10-6-4-2-1-3-5(6)7(11(15)16)8(12(17)18)9(10)13(19)20/h1-4H,14H2,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyLSACJPDLKLBEJQ-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.92
Rot. Bonds3

About 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid

1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid (PubChem CID 139721854) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid
PubChem CID139721854
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid
SMILESNC(=O)c1c(C(=O)O)c(C(=O)O)c(N)c2ccccc12
InChIInChI=1S/C13H10N2O5/c14-10-6-4-2-1-3-5(6)7(11(15)16)8(12(17)18)9(10)13(19)20/h1-4H,14H2,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyLSACJPDLKLBEJQ-UHFFFAOYSA-N
XLogP0.92
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-hydroxynaphthalene-1,2-dicarboxylic acid
CID 139899447
3-amino-1,4-dihydroxynaphthalene-2-carboxylic acid
CID 101198518
diphenylmethanone;naphthalene-1,2,3,4-tetracarboxylic acid
CID 70582995
2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
1-amino-3-methylnaphthalene-2-carboxylic acid
CID 45089580
3-amino-2-phenylquinoline-4-carboxamide
CID 140977990
2-amino-4-formylnaphthalene-1-carboxylic acid
CID 173257740
CID 67738089
CID 67738089
2-amino-1-benzofuran-3-carboxylic acid
CID 83449008
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
CID 87985720
2,3,4-trimethylnaphthalene-1-carboxylic acid
CID 14435026

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid?
The IUPAC name of 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid (CID 139721854) is 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid.
What is the SMILES notation for 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid?
The canonical SMILES for 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid is NC(=O)c1c(C(=O)O)c(C(=O)O)c(N)c2ccccc12.
What is the InChIKey of 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid?
The InChIKey is LSACJPDLKLBEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c14-10-6-4-2-1-3-5(6)7(11(15)16)8(12(17)18)9(10)13(19)20/h1-4H,14H2,(H2,15,16)(H,17,18)(H,19,20).
What are the key properties of 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid?
1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-carbamoylnaphthalene-2,3-dicarboxylic acid is sourced from PubChem (CID 139721854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).