ethyl 3-chloro-5-cyano-4-nitrobenzoate

C10H7ClN2O4 — CID 134651055

IUPACethyl 3-chloro-5-cyano-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)c([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H7ClN2O4/c1-2-17-10(14)6-3-7(5-12)9(13(15)16)8(11)4-6/h3-4H,2H2,1H3
InChIKeyRBKITPFCGZLGEL-UHFFFAOYSA-N
MW254.63 g/mol
LogP2.30
Rot. Bonds3

About ethyl 3-chloro-5-cyano-4-nitrobenzoate

ethyl 3-chloro-5-cyano-4-nitrobenzoate (PubChem CID 134651055) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is ethyl 3-chloro-5-cyano-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-cyano-4-nitrobenzoate
PubChem CID134651055
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Nameethyl 3-chloro-5-cyano-4-nitrobenzoate
SMILESCCOC(=O)c1cc(Cl)c([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H7ClN2O4/c1-2-17-10(14)6-3-7(5-12)9(13(15)16)8(11)4-6/h3-4H,2H2,1H3
InChIKeyRBKITPFCGZLGEL-UHFFFAOYSA-N
XLogP2.30
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
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

ethyl 4-(1-bromoethyl)-3-chloro-5-cyanobenzoate
CID 174746233
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 4-chloro-3-(chloromethyl)-5-cyanobenzoate
CID 131265762
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
ethyl 3-chloro-4-cyano-5-methoxybenzoate
CID 134651004
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
ethyl 3-cyano-4,5-diiodobenzoate
CID 134643667

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-cyano-4-nitrobenzoate?
The IUPAC name of ethyl 3-chloro-5-cyano-4-nitrobenzoate (CID 134651055) is ethyl 3-chloro-5-cyano-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-chloro-5-cyano-4-nitrobenzoate?
The canonical SMILES for ethyl 3-chloro-5-cyano-4-nitrobenzoate is CCOC(=O)c1cc(Cl)c([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of ethyl 3-chloro-5-cyano-4-nitrobenzoate?
The InChIKey is RBKITPFCGZLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-2-17-10(14)6-3-7(5-12)9(13(15)16)8(11)4-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-cyano-4-nitrobenzoate?
ethyl 3-chloro-5-cyano-4-nitrobenzoate has a molecular weight of 254.63 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-cyano-4-nitrobenzoate is sourced from PubChem (CID 134651055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).