[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate

C17H16Cl2N2O5 — CID 10620922

IUPAC[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc(N(CCCl)CCCl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16Cl2N2O5/c18-9-11-20(12-10-19)13-1-5-15(6-2-13)25-17(22)26-16-7-3-14(4-8-16)21(23)24/h1-8H,9-12H2
InChIKeyGDDGMKLRZNWTPR-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.46
Rot. Bonds8

About [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate

[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate (PubChem CID 10620922) has the molecular formula C17H16Cl2N2O5 and a molecular weight of 399.23 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
PubChem CID10620922
Molecular FormulaC17H16Cl2N2O5
Molecular Weight399.23 g/mol
Exact Mass398.04
IUPAC Name[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc(N(CCCl)CCCl)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16Cl2N2O5/c18-9-11-20(12-10-19)13-1-5-15(6-2-13)25-17(22)26-16-7-3-14(4-8-16)21(23)24/h1-8H,9-12H2
InChIKeyGDDGMKLRZNWTPR-UHFFFAOYSA-N
XLogP4.46
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[4-[bis(2-chloroethyl)amino]-3-methylphenyl] N-(4-nitrophenyl)carbamate
CID 15222108
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
sodium (4-nitrophenyl) carbonate
CID 172808838
CID 174317395
CID 174317395
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate (CID 10620922) is [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate is O=C(Oc1ccc(N(CCCl)CCCl)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate?
The InChIKey is GDDGMKLRZNWTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5/c18-9-11-20(12-10-19)13-1-5-15(6-2-13)25-17(22)26-16-7-3-14(4-8-16)21(23)24/h1-8H,9-12H2.
What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate?
[4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate has a molecular weight of 399.23 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-chloroethyl)amino]phenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 10620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).