2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione

C17H12ClNO3 — CID 4184980

IUPAC2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12ClNO3/c1-22-11-8-6-10(7-9-11)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3
InChIKeyPNCXGGPCNXABHQ-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.64
Rot. Bonds3

About 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione

2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione (PubChem CID 4184980) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
PubChem CID4184980
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H12ClNO3/c1-22-11-8-6-10(7-9-11)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3
InChIKeyPNCXGGPCNXABHQ-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
CID 138608771
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
CID 54609602
N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]-N-(4-methoxyphenyl)formamide
CID 10071232
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
CID 58398258
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 15958441
2-(4-ethylpiperazin-1-yl)-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 57339364

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione (CID 4184980) is 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione is COc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is PNCXGGPCNXABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-11-8-6-10(7-9-11)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3.
What are the key properties of 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione?
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 313.74 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 4184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).