1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone

C12H15ClN2O3 — CID 71319679

IUPAC1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
SMILESCCN(CC)c1c(Cl)cc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-14(5-2)12-10(13)6-9(8(3)16)7-11(12)15(17)18/h6-7H,4-5H2,1-3H3
InChIKeyMIOFBVJJBVHXKX-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.30
Rot. Bonds5

About 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone

1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone (PubChem CID 71319679) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
PubChem CID71319679
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
SMILESCCN(CC)c1c(Cl)cc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-4-14(5-2)12-10(13)6-9(8(3)16)7-11(12)15(17)18/h6-7H,4-5H2,1-3H3
InChIKeyMIOFBVJJBVHXKX-UHFFFAOYSA-N
XLogP3.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[3-bromo-5-chloro-4-(diethylamino)phenyl]ethanone
CID 71319680
1-[3-chloro-4-(diethylamino)-5-(trifluoromethyl)phenyl]ethanone
CID 71319678
2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
CID 50879567
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone (CID 71319679) is 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone is CCN(CC)c1c(Cl)cc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone?
The InChIKey is MIOFBVJJBVHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-4-14(5-2)12-10(13)6-9(8(3)16)7-11(12)15(17)18/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone?
1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone has a molecular weight of 270.72 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone is sourced from PubChem (CID 71319679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).