2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate

C10H12ClN3O4 — CID 112740994

IUPAC2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1NCCOC(N)=O
InChIInChI=1S/C10H12ClN3O4/c1-6-7(11)2-3-8(14(16)17)9(6)13-4-5-18-10(12)15/h2-3,13H,4-5H2,1H3,(H2,12,15)
InChIKeyFAJUKFYKPVQYDN-UHFFFAOYSA-N
MW273.68 g/mol
LogP2.06
Rot. Bonds5

About 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate

2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate (PubChem CID 112740994) has the molecular formula C10H12ClN3O4 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
PubChem CID112740994
Molecular FormulaC10H12ClN3O4
Molecular Weight273.68 g/mol
Exact Mass273.05
IUPAC Name2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1NCCOC(N)=O
InChIInChI=1S/C10H12ClN3O4/c1-6-7(11)2-3-8(14(16)17)9(6)13-4-5-18-10(12)15/h2-3,13H,4-5H2,1H3,(H2,12,15)
InChIKeyFAJUKFYKPVQYDN-UHFFFAOYSA-N
XLogP2.06
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
CID 112740997
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 175364771
3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
[(5S)-5-[3-chloro-2-(dimethylcarbamoyl)-6-nitroanilino]hexyl] carbamate
CID 175520943
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate?
The IUPAC name of 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate (CID 112740994) is 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate.
What is the SMILES notation for 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate?
The canonical SMILES for 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate is Cc1c(Cl)ccc([N+](=O)[O-])c1NCCOC(N)=O.
What is the InChIKey of 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate?
The InChIKey is FAJUKFYKPVQYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O4/c1-6-7(11)2-3-8(14(16)17)9(6)13-4-5-18-10(12)15/h2-3,13H,4-5H2,1H3,(H2,12,15).
What are the key properties of 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate?
2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate has a molecular weight of 273.68 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate is sourced from PubChem (CID 112740994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).