2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline

C12H15ClN2O3 — CID 114264812

IUPAC2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-3-7-18-9(2)8-14-12-10(13)5-4-6-11(12)15(16)17/h3-6,9,14H,1,7-8H2,2H3
InChIKeyQPIKFFCNQDHCCW-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline

2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline (PubChem CID 114264812) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
PubChem CID114264812
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-3-7-18-9(2)8-14-12-10(13)5-4-6-11(12)15(16)17/h3-6,9,14H,1,7-8H2,2H3
InChIKeyQPIKFFCNQDHCCW-UHFFFAOYSA-N
XLogP3.25
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
CID 112740997
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
CID 114265069
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline?
The IUPAC name of 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline (CID 114264812) is 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline.
What is the SMILES notation for 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline?
The canonical SMILES for 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline is C=CCOC(C)CNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline?
The InChIKey is QPIKFFCNQDHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-7-18-9(2)8-14-12-10(13)5-4-6-11(12)15(16)17/h3-6,9,14H,1,7-8H2,2H3.
What are the key properties of 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline?
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline has a molecular weight of 270.72 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline is sourced from PubChem (CID 114264812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).