2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline

C12H13ClN4O2 — CID 62084074

IUPAC2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
SMILESCn1ccnc1CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-8-7-14-11(16)5-6-15-12-9(13)3-2-4-10(12)17(18)19/h2-4,7-8,15H,5-6H2,1H3
InChIKeyYHVCZBIOEMJROD-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.64
Rot. Bonds5

About 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline

2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline (PubChem CID 62084074) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
PubChem CID62084074
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline
SMILESCn1ccnc1CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-16-8-7-14-11(16)5-6-15-12-9(13)3-2-4-10(12)17(18)19/h2-4,7-8,15H,5-6H2,1H3
InChIKeyYHVCZBIOEMJROD-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 ≤ 500280.71
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

4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitropyridin-4-amine
CID 61211864
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline (CID 62084074) is 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline is Cn1ccnc1CCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline?
The InChIKey is YHVCZBIOEMJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-16-8-7-14-11(16)5-6-15-12-9(13)3-2-4-10(12)17(18)19/h2-4,7-8,15H,5-6H2,1H3.
What are the key properties of 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline?
2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline has a molecular weight of 280.71 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 2-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-6-nitroaniline is sourced from PubChem (CID 62084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).