[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate

C15H14Cl2N2O5 — CID 57301568

IUPAC[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O5/c1-3-7(2)15(21)24-18-12-4-9(12)14(20)8-5-13(19(22)23)11(17)6-10(8)16/h5-6,9,12,18H,2-4H2,1H3
InChIKeyOKXQLBPQCHTSHV-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.49
Rot. Bonds7

About [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate

[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate (PubChem CID 57301568) has the molecular formula C15H14Cl2N2O5 and a molecular weight of 373.19 g/mol. Its IUPAC name is [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate.

Molecular Properties

Compound Name[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate
PubChem CID57301568
Molecular FormulaC15H14Cl2N2O5
Molecular Weight373.19 g/mol
Exact Mass372.03
IUPAC Name[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O5/c1-3-7(2)15(21)24-18-12-4-9(12)14(20)8-5-13(19(22)23)11(17)6-10(8)16/h5-6,9,12,18H,2-4H2,1H3
InChIKeyOKXQLBPQCHTSHV-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate?
The IUPAC name of [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate (CID 57301568) is [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate.
What is the SMILES notation for [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate?
The canonical SMILES for [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate is C=C(CC)C(=O)ONC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate?
The InChIKey is OKXQLBPQCHTSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5/c1-3-7(2)15(21)24-18-12-4-9(12)14(20)8-5-13(19(22)23)11(17)6-10(8)16/h5-6,9,12,18H,2-4H2,1H3.
What are the key properties of [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate?
[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate has a molecular weight of 373.19 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino] 2-methylidenebutanoate is sourced from PubChem (CID 57301568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).