4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline

C12H13ClN4O2 — CID 61211671

IUPAC4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
SMILESCn1ccnc1CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-7-6-15-12(16)4-5-14-10-3-2-9(13)8-11(10)17(18)19/h2-3,6-8,14H,4-5H2,1H3
InChIKeyIIDVIJYRRMDRED-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.64
Rot. Bonds5

About 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline

4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 61211671) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
PubChem CID61211671
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
SMILESCn1ccnc1CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-7-6-15-12(16)4-5-14-10-3-2-9(13)8-11(10)17(18)19/h2-3,6-8,14H,4-5H2,1H3
InChIKeyIIDVIJYRRMDRED-UHFFFAOYSA-N
XLogP2.64
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitropyridin-4-amine
CID 61211864
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
CID 62084074
4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 63081748
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901
4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527453
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline (CID 61211671) is 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline is Cn1ccnc1CCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is IIDVIJYRRMDRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-16-7-6-15-12(16)4-5-14-10-3-2-9(13)8-11(10)17(18)19/h2-3,6-8,14H,4-5H2,1H3.
What are the key properties of 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline?
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 280.72 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 61211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).