1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea

C10H13ClN4O3 — CID 122153061

IUPAC1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O3/c1-12-10(16)14-5-4-13-8-3-2-7(11)6-9(8)15(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,14,16)
InChIKeyNNMRWBGMTOJSFF-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.59
Rot. Bonds5

About 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea

1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea (PubChem CID 122153061) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
PubChem CID122153061
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
SMILESCNC(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O3/c1-12-10(16)14-5-4-13-8-3-2-7(11)6-9(8)15(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,14,16)
InChIKeyNNMRWBGMTOJSFF-UHFFFAOYSA-N
XLogP1.59
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.59
H-Bond Donors ≤ 53
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

2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208
2-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2883234
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
3-bromo-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855407
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea (CID 122153061) is 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea is CNC(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea?
The InChIKey is NNMRWBGMTOJSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-12-10(16)14-5-4-13-8-3-2-7(11)6-9(8)15(17)18/h2-3,6,13H,4-5H2,1H3,(H2,12,14,16).
What are the key properties of 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea?
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea has a molecular weight of 272.69 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea is sourced from PubChem (CID 122153061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).