benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate

C16H14ClNO3 — CID 87413582

IUPACbenzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-18(14-9-5-8-13(10-14)15(17)19)16(20)21-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyNNRBDUPQDJBSJQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.84
Rot. Bonds4

About benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate

benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate (PubChem CID 87413582) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
PubChem CID87413582
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namebenzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-18(14-9-5-8-13(10-14)15(17)19)16(20)21-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyNNRBDUPQDJBSJQ-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 156800719
CID 156800719
(4-methylphenyl)methyl N-(3-carbamoylphenyl)-N-methylcarbamate
CID 70033297
(2,6-dichlorophenyl)methyl N-(3-carbamoylphenyl)-N-methylcarbamate
CID 70029834
benzyl N-methyl-N-(2-methylquinolin-6-yl)carbamate
CID 71379552
benzyl N-[3-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-N-methylcarbamate
CID 22618157
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N-[3-(aminomethyl)-5-propan-2-ylphenyl]-N-methylcarbamate
CID 59570072
benzyl N-(3-bromo-5-cyanophenyl)-N-methylcarbamate
CID 68671106
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate (CID 87413582) is benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1cccc(C(=O)Cl)c1.
What is the InChIKey of benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate?
The InChIKey is NNRBDUPQDJBSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-18(14-9-5-8-13(10-14)15(17)19)16(20)21-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate?
benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate has a molecular weight of 303.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate is sourced from PubChem (CID 87413582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).