[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid

C12H13Cl3N2O4 — CID 118659098

IUPAC[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid
SMILESCC(Cl)c1c(Cl)cc(NC(=O)OCCCl)cc1NC(=O)O
InChIInChI=1S/C12H13Cl3N2O4/c1-6(14)10-8(15)4-7(5-9(10)17-11(18)19)16-12(20)21-3-2-13/h4-6,17H,2-3H2,1H3,(H,16,20)(H,18,19)
InChIKeyZDOOWIHETJOKKX-UHFFFAOYSA-N
MW355.61 g/mol
LogP4.52
Rot. Bonds5

About [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid

[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid (PubChem CID 118659098) has the molecular formula C12H13Cl3N2O4 and a molecular weight of 355.61 g/mol. Its IUPAC name is [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid
PubChem CID118659098
Molecular FormulaC12H13Cl3N2O4
Molecular Weight355.61 g/mol
Exact Mass353.99
IUPAC Name[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid
SMILESCC(Cl)c1c(Cl)cc(NC(=O)OCCCl)cc1NC(=O)O
InChIInChI=1S/C12H13Cl3N2O4/c1-6(14)10-8(15)4-7(5-9(10)17-11(18)19)16-12(20)21-3-2-13/h4-6,17H,2-3H2,1H3,(H,16,20)(H,18,19)
InChIKeyZDOOWIHETJOKKX-UHFFFAOYSA-N
XLogP4.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
CID 173171324
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
2-chloroethyl N-(4-methoxyphenyl)carbamate
CID 4190237
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
2-(2-chloroethoxycarbonylamino)propanoic acid
CID 78070578
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
CID 159240658
2-hydroxyethyl N-(4-acetamido-3-chlorophenyl)carbamate
CID 79349658
3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
CID 103970695
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid?
The IUPAC name of [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid (CID 118659098) is [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid.
What is the SMILES notation for [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid?
The canonical SMILES for [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid is CC(Cl)c1c(Cl)cc(NC(=O)OCCCl)cc1NC(=O)O.
What is the InChIKey of [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid?
The InChIKey is ZDOOWIHETJOKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O4/c1-6(14)10-8(15)4-7(5-9(10)17-11(18)19)16-12(20)21-3-2-13/h4-6,17H,2-3H2,1H3,(H,16,20)(H,18,19).
What are the key properties of [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid?
[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid has a molecular weight of 355.61 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid is sourced from PubChem (CID 118659098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).