3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine

C10H11ClN2O2 — CID 169473983

IUPAC3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O2/c1-12-6-2-3-8-7-9(11)4-5-10(8)13(14)15/h2-5,7,12H,6H2,1H3
InChIKeyITXDLQWZXSVJDE-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.48
Rot. Bonds4

About 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine

3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine (PubChem CID 169473983) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
PubChem CID169473983
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O2/c1-12-6-2-3-8-7-9(11)4-5-10(8)13(14)15/h2-5,7,12H,6H2,1H3
InChIKeyITXDLQWZXSVJDE-UHFFFAOYSA-N
XLogP2.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474160
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
CID 101388083
(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
CID 5363193
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
3-(2-bromo-4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 169474594
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579
N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
CID 169474504

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine?
The IUPAC name of 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine (CID 169473983) is 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine is CNCC=Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine?
The InChIKey is ITXDLQWZXSVJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-12-6-2-3-8-7-9(11)4-5-10(8)13(14)15/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine?
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine has a molecular weight of 226.66 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 169473983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).