2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate

C16H12ClN3O5 — CID 4177914

IUPAC2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
SMILESO=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)OCCCl
InChIInChI=1S/C16H12ClN3O5/c17-7-8-24-16(21)19-12-4-2-1-3-11(12)15-18-13-9-10(20(22)23)5-6-14(13)25-15/h1-6,9H,7-8H2,(H,19,21)
InChIKeyZXGUJKPHQXFMSZ-UHFFFAOYSA-N
MW361.74 g/mol
LogP4.19
Rot. Bonds5

About 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate

2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate (PubChem CID 4177914) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
PubChem CID4177914
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate
SMILESO=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)OCCCl
InChIInChI=1S/C16H12ClN3O5/c17-7-8-24-16(21)19-12-4-2-1-3-11(12)15-18-13-9-10(20(22)23)5-6-14(13)25-15/h1-6,9H,7-8H2,(H,19,21)
InChIKeyZXGUJKPHQXFMSZ-UHFFFAOYSA-N
XLogP4.19
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
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'}

Analyze 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]-2-(2-phenylethyl)benzamide
CID 4524647
3-(4-methoxyphenyl)-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4229505
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 3678257
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
3-cyclohexyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4058209
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
4-butyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]cyclohexane-1-carboxamide
CID 4096409
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 4533523

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate (CID 4177914) is 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate is O=C(Nc1ccccc1-c1nc2cc([N+](=O)[O-])ccc2o1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate?
The InChIKey is ZXGUJKPHQXFMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-7-8-24-16(21)19-12-4-2-1-3-11(12)15-18-13-9-10(20(22)23)5-6-14(13)25-15/h1-6,9H,7-8H2,(H,19,21).
What are the key properties of 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate?
2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate has a molecular weight of 361.74 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-(5-nitro-1,3-benzoxazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 4177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).