benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate

C18H17ClN2O4 — CID 170494454

IUPACbenzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc([N+](=O)[O-])cc1Cl)OCc1ccccc1
InChIInChI=1S/C18H17ClN2O4/c19-17-12-16(21(23)24)10-9-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22)
InChIKeyKZHWUIAJMCUZQY-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.58
Rot. Bonds7

About benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate

benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170494454) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
PubChem CID170494454
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namebenzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1ccc([N+](=O)[O-])cc1Cl)OCc1ccccc1
InChIInChI=1S/C18H17ClN2O4/c19-17-12-16(21(23)24)10-9-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22)
InChIKeyKZHWUIAJMCUZQY-UHFFFAOYSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494455
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170495162
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
benzyl N-[4-(4-methyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494494
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(4-methylsulfonyl-2-nitrophenyl)but-3-enyl]carbamate
CID 170494973
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494981
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate (CID 170494454) is benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1ccc([N+](=O)[O-])cc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is KZHWUIAJMCUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-17-12-16(21(23)24)10-9-15(17)8-4-5-11-20-18(22)25-13-14-6-2-1-3-7-14/h1-4,6-10,12H,5,11,13H2,(H,20,22).
What are the key properties of benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 360.80 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-chloro-4-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).