methyl N-[2-(2-nitroanilino)ethyl]carbamate

C10H13N3O4 — CID 23551562

IUPACmethyl N-[2-(2-nitroanilino)ethyl]carbamate
SMILESCOC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-10(14)12-7-6-11-8-4-2-3-5-9(8)13(15)16/h2-5,11H,6-7H2,1H3,(H,12,14)
InChIKeyPAYLMHMGLWETHX-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.36
Rot. Bonds5

About methyl N-[2-(2-nitroanilino)ethyl]carbamate

methyl N-[2-(2-nitroanilino)ethyl]carbamate (PubChem CID 23551562) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl N-[2-(2-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-nitroanilino)ethyl]carbamate
PubChem CID23551562
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Namemethyl N-[2-(2-nitroanilino)ethyl]carbamate
SMILESCOC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-17-10(14)12-7-6-11-8-4-2-3-5-9(8)13(15)16/h2-5,11H,6-7H2,1H3,(H,12,14)
InChIKeyPAYLMHMGLWETHX-UHFFFAOYSA-N
XLogP1.36
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.36
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

2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278181
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-nitroanilino)ethyl]carbamate?
The IUPAC name of methyl N-[2-(2-nitroanilino)ethyl]carbamate (CID 23551562) is methyl N-[2-(2-nitroanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-nitroanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(2-nitroanilino)ethyl]carbamate is COC(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl N-[2-(2-nitroanilino)ethyl]carbamate?
The InChIKey is PAYLMHMGLWETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-17-10(14)12-7-6-11-8-4-2-3-5-9(8)13(15)16/h2-5,11H,6-7H2,1H3,(H,12,14).
What are the key properties of methyl N-[2-(2-nitroanilino)ethyl]carbamate?
methyl N-[2-(2-nitroanilino)ethyl]carbamate has a molecular weight of 239.23 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 23551562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).