[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid

C14H17Cl3N2O4 — CID 70583651

IUPAC[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
SMILESO=C(Oc1cccc(N(CCCl)C(=O)O)c1)N(CCCl)CCCl
InChIInChI=1S/C14H17Cl3N2O4/c15-4-7-18(8-5-16)14(22)23-12-3-1-2-11(10-12)19(9-6-17)13(20)21/h1-3,10H,4-9H2,(H,20,21)
InChIKeyLYNSQQNDTDLRFT-UHFFFAOYSA-N
MW383.66 g/mol
LogP3.69
Rot. Bonds8

About [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid

[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid (PubChem CID 70583651) has the molecular formula C14H17Cl3N2O4 and a molecular weight of 383.66 g/mol. Its IUPAC name is [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid.

Molecular Properties

Compound Name[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
PubChem CID70583651
Molecular FormulaC14H17Cl3N2O4
Molecular Weight383.66 g/mol
Exact Mass382.03
IUPAC Name[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
SMILESO=C(Oc1cccc(N(CCCl)C(=O)O)c1)N(CCCl)CCCl
InChIInChI=1S/C14H17Cl3N2O4/c15-4-7-18(8-5-16)14(22)23-12-3-1-2-11(10-12)19(9-6-17)13(20)21/h1-3,10H,4-9H2,(H,20,21)
InChIKeyLYNSQQNDTDLRFT-UHFFFAOYSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid?
The IUPAC name of [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid (CID 70583651) is [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid.
What is the SMILES notation for [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid?
The canonical SMILES for [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid is O=C(Oc1cccc(N(CCCl)C(=O)O)c1)N(CCCl)CCCl.
What is the InChIKey of [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid?
The InChIKey is LYNSQQNDTDLRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O4/c15-4-7-18(8-5-16)14(22)23-12-3-1-2-11(10-12)19(9-6-17)13(20)21/h1-3,10H,4-9H2,(H,20,21).
What are the key properties of [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid?
[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid has a molecular weight of 383.66 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid is sourced from PubChem (CID 70583651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).