2-amino-3-(3-methylanilino)naphthalene-1,4-dione

C17H14N2O2 — CID 11976150

IUPAC2-amino-3-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,18H2,1H3
InChIKeyREWOWOXSGLQOHC-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.66
Rot. Bonds2

About 2-amino-3-(3-methylanilino)naphthalene-1,4-dione

2-amino-3-(3-methylanilino)naphthalene-1,4-dione (PubChem CID 11976150) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-3-(3-methylanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-(3-methylanilino)naphthalene-1,4-dione
PubChem CID11976150
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-amino-3-(3-methylanilino)naphthalene-1,4-dione
SMILESCc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,18H2,1H3
InChIKeyREWOWOXSGLQOHC-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

C.I. Solvent Blue 35
CID 3766139
Solvent Red 111
CID 6706
2-Phenylamino-1,4-naphthoquinone
CID 81124
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
2-Phenyl-4-oxohydroquinoline
CID 161091
Q182 4-Anilino-1,2-naphthoquinone
CID 344131
N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
CID 570342
2-Anilino-3-chloro-1,4-naphthoquinone
CID 14161
2-Toluanilide
CID 23466
N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide
CID 9926586
Solvent Blue 14
CID 75847

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylanilino)naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-(3-methylanilino)naphthalene-1,4-dione (CID 11976150) is 2-amino-3-(3-methylanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-(3-methylanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-(3-methylanilino)naphthalene-1,4-dione is Cc1cccc(NC2=C(N)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-amino-3-(3-methylanilino)naphthalene-1,4-dione?
The InChIKey is REWOWOXSGLQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-10-5-4-6-11(9-10)19-15-14(18)16(20)12-7-2-3-8-13(12)17(15)21/h2-9,19H,18H2,1H3.
What are the key properties of 2-amino-3-(3-methylanilino)naphthalene-1,4-dione?
2-amino-3-(3-methylanilino)naphthalene-1,4-dione has a molecular weight of 278.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylanilino)naphthalene-1,4-dione is sourced from PubChem (CID 11976150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).