(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate

C10H11ClN2O4 — CID 18922296

IUPAC(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
SMILESCc1cc(OC(=O)NCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-7-6-8(2-3-9(7)13(15)16)17-10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyOAEFZFZIOQISTK-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.23
Rot. Bonds4

About (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate

(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate (PubChem CID 18922296) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
PubChem CID18922296
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
SMILESCc1cc(OC(=O)NCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-7-6-8(2-3-9(7)13(15)16)17-10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyOAEFZFZIOQISTK-UHFFFAOYSA-N
XLogP2.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 134011645
(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate
CID 55622898
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
[methoxy-(3-methyl-4-nitrophenoxy)phosphinothioyl]methanol
CID 58471401
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate?
The IUPAC name of (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate (CID 18922296) is (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate?
The canonical SMILES for (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate is Cc1cc(OC(=O)NCCCl)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate?
The InChIKey is OAEFZFZIOQISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-7-6-8(2-3-9(7)13(15)16)17-10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate?
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate has a molecular weight of 258.66 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate is sourced from PubChem (CID 18922296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).