1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one

C10H10ClNO4 — CID 115472034

IUPAC1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-16-6-9(13)5-7-4-8(11)2-3-10(7)12(14)15/h2-4H,5-6H2,1H3
InChIKeyCCBNFUIGZKLLCN-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.01
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one

1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one (PubChem CID 115472034) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
PubChem CID115472034
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-16-6-9(13)5-7-4-8(11)2-3-10(7)12(14)15/h2-4H,5-6H2,1H3
InChIKeyCCBNFUIGZKLLCN-UHFFFAOYSA-N
XLogP2.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.01
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-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115642667
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one (CID 115472034) is 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one is COCC(=O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one?
The InChIKey is CCBNFUIGZKLLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-16-6-9(13)5-7-4-8(11)2-3-10(7)12(14)15/h2-4H,5-6H2,1H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one?
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one has a molecular weight of 243.65 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one is sourced from PubChem (CID 115472034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).