2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate

C16H15ClNO4- — CID 3404349

IUPAC2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]
InChIInChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyFOQCZPYGTIULFZ-UHFFFAOYSA-M
MW320.75 g/mol
LogP1.27
Rot. Bonds5

About 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate

2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate (PubChem CID 3404349) has the molecular formula C16H15ClNO4- and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
PubChem CID3404349
Molecular FormulaC16H15ClNO4-
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Name2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-]
InChIInChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1
InChIKeyFOQCZPYGTIULFZ-UHFFFAOYSA-M
XLogP1.27
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-3-methylbutanoate
CID 3541202
methyl (2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 2307587
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
CID 67826530
propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
CID 15889934
[(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]butyl] acetate
CID 867458
(2R)-4-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6922206
2-chloro-3-(2-hydroxyanilino)naphthalene-1,4-dione
CID 3626997
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956422
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278
1-hydroxy-2-(2-methylpropyl)anthracene-9,10-dione
CID 10516857
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate?
The IUPAC name of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate (CID 3404349) is 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate.
What is the SMILES notation for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate?
The canonical SMILES for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate is CC(C)CC(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)[O-].
What is the InChIKey of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate?
The InChIKey is FOQCZPYGTIULFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)/p-1.
What are the key properties of 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate?
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate has a molecular weight of 320.75 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 3404349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).