(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid

C15H14ClNO3 — CID 19032004

IUPAC(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
SMILESO=C(O)NC(Cc1ccc2ccccc2c1)C(=O)CCl
InChIInChI=1S/C15H14ClNO3/c16-9-14(18)13(17-15(19)20)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,19,20)
InChIKeyDFLBJVAJYHSNTH-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.83
Rot. Bonds5

About (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid

(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid (PubChem CID 19032004) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
PubChem CID19032004
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
SMILESO=C(O)NC(Cc1ccc2ccccc2c1)C(=O)CCl
InChIInChI=1S/C15H14ClNO3/c16-9-14(18)13(17-15(19)20)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,19,20)
InChIKeyDFLBJVAJYHSNTH-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid
CID 87450332
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl) N-benzylcarbamate
CID 57173008
[1-[[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470484
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2R)-2-(carbazole-9-carbonylamino)-3-naphthalen-2-ylpropanoic acid
CID 147501226
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-chlorobutanamide
CID 139707571

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid?
The IUPAC name of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid (CID 19032004) is (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid.
What is the SMILES notation for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid?
The canonical SMILES for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid is O=C(O)NC(Cc1ccc2ccccc2c1)C(=O)CCl.
What is the InChIKey of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid?
The InChIKey is DFLBJVAJYHSNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-9-14(18)13(17-15(19)20)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13,17H,8-9H2,(H,19,20).
What are the key properties of (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid?
(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid has a molecular weight of 291.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid is sourced from PubChem (CID 19032004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).