methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate

C11H13ClN2O3 — CID 43701229

IUPACmethyl N-[4-(2-chloropropanoylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C(C)Cl)cc1
InChIInChI=1S/C11H13ClN2O3/c1-7(12)10(15)13-8-3-5-9(6-4-8)14-11(16)17-2/h3-7H,1-2H3,(H,13,15)(H,14,16)
InChIKeyHQTXBFSDCSERGJ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.43
Rot. Bonds3

About methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate

methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate (PubChem CID 43701229) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-chloropropanoylamino)phenyl]carbamate
PubChem CID43701229
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl N-[4-(2-chloropropanoylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)C(C)Cl)cc1
InChIInChI=1S/C11H13ClN2O3/c1-7(12)10(15)13-8-3-5-9(6-4-8)14-11(16)17-2/h3-7H,1-2H3,(H,13,15)(H,14,16)
InChIKeyHQTXBFSDCSERGJ-UHFFFAOYSA-N
XLogP2.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
2-chloro-N-(4-fluorophenyl)propanamide
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N-[4-(4-aminophenyl)phenyl]-2-chloropropanamide
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(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
methyl N-[4-[[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl]amino]phenyl]carbamate
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methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
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CID 116675796

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate?
The IUPAC name of methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate (CID 43701229) is methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)C(C)Cl)cc1.
What is the InChIKey of methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate?
The InChIKey is HQTXBFSDCSERGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(12)10(15)13-8-3-5-9(6-4-8)14-11(16)17-2/h3-7H,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate?
methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate has a molecular weight of 256.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate is sourced from PubChem (CID 43701229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).