methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate

C12H14ClN3O3 — CID 6111169

IUPACmethyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O3/c1-8(15-16-12(18)19-2)7-11(17)14-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,14,17)(H,16,18)/b15-8+
InChIKeySMNXRFVUHAVDJG-OVCLIPMQSA-N
MW283.72 g/mol
LogP2.40
Rot. Bonds4

About methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate

methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 6111169) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID6111169
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Namemethyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O3/c1-8(15-16-12(18)19-2)7-11(17)14-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,14,17)(H,16,18)/b15-8+
InChIKeySMNXRFVUHAVDJG-OVCLIPMQSA-N
XLogP2.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate (CID 6111169) is methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate is COC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is SMNXRFVUHAVDJG-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-8(15-16-12(18)19-2)7-11(17)14-10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3,(H,14,17)(H,16,18)/b15-8+.
What are the key properties of methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate?
methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 283.72 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[4-(4-chloroanilino)-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 6111169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).