(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone

C17H14N2O2 — CID 154097101

IUPAC(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone
SMILESNc1cc2c(O)cccc2c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H14N2O2/c18-13-9-12-11(7-4-8-14(12)20)15(16(13)19)17(21)10-5-2-1-3-6-10/h1-9,20H,18-19H2
InChIKeyLNVGRPPVZPKDHF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.94
Rot. Bonds2

About (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone

(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone (PubChem CID 154097101) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone
PubChem CID154097101
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone
SMILESNc1cc2c(O)cccc2c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C17H14N2O2/c18-13-9-12-11(7-4-8-14(12)20)15(16(13)19)17(21)10-5-2-1-3-6-10/h1-9,20H,18-19H2
InChIKeyLNVGRPPVZPKDHF-UHFFFAOYSA-N
XLogP2.94
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-benzoyl-1-hydroxynaphthalene-2-sulfonic acid
CID 88705852
(2,4-diamino-3-benzoylphenyl)-phenylmethanone
CID 70481575
diphenylmethanone;naphthalene-1,2,3,4-tetracarboxylic acid
CID 70582995
2,3,5-trihydroxynaphthalene-1-carboxylic acid
CID 57055714
2-amino-4-benzoyl-5-hydroxynaphthalene-1-sulfonic acid
CID 87840534
(3-aminophenyl)-phenylmethanone
CID 17817
(2-amino-9H-carbazol-1-yl)-phenylmethanone
CID 154352677
(2-aminopyren-1-yl)-phenylmethanone
CID 154364824
diphenylmethanone
CID 3102
4-amino-3-benzoyl-1H-quinolin-2-one
CID 11737142
5-aminonaphthalen-1-ol;3,5-diaminobenzoic acid
CID 23298638
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063

Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone?
The IUPAC name of (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone (CID 154097101) is (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone.
What is the SMILES notation for (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone?
The canonical SMILES for (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone is Nc1cc2c(O)cccc2c(C(=O)c2ccccc2)c1N.
What is the InChIKey of (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone?
The InChIKey is LNVGRPPVZPKDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-13-9-12-11(7-4-8-14(12)20)15(16(13)19)17(21)10-5-2-1-3-6-10/h1-9,20H,18-19H2.
What are the key properties of (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone?
(2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone has a molecular weight of 278.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-5-hydroxynaphthalen-1-yl)-phenylmethanone is sourced from PubChem (CID 154097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).