[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate

C12H13Br2ClN2O2 — CID 23260812

IUPAC[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
SMILESC/C(=N/OC(=O)Nc1ccc(Cl)cc1)C(C)(Br)CBr
InChIInChI=1S/C12H13Br2ClN2O2/c1-8(12(2,14)7-13)17-19-11(18)16-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H,16,18)/b17-8-
InChIKeyKKJQARWAUQFGCB-IUXPMGMMSA-N
MW412.51 g/mol
LogP4.81
Rot. Bonds4

About [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate

[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate (PubChem CID 23260812) has the molecular formula C12H13Br2ClN2O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
PubChem CID23260812
Molecular FormulaC12H13Br2ClN2O2
Molecular Weight412.51 g/mol
Exact Mass409.90
IUPAC Name[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
SMILESC/C(=N/OC(=O)Nc1ccc(Cl)cc1)C(C)(Br)CBr
InChIInChI=1S/C12H13Br2ClN2O2/c1-8(12(2,14)7-13)17-19-11(18)16-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H,16,18)/b17-8-
InChIKeyKKJQARWAUQFGCB-IUXPMGMMSA-N
XLogP4.81
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-[(4-chlorophenyl)carbamoylamino]-3-methylbutan-2-ylidene]amino] N-methylcarbamate
CID 4888711
3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
CID 71318242
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 5457168
[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 1240543
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
CID 3716356
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate (CID 23260812) is [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate is C/C(=N/OC(=O)Nc1ccc(Cl)cc1)C(C)(Br)CBr.
What is the InChIKey of [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate?
The InChIKey is KKJQARWAUQFGCB-IUXPMGMMSA-N. The full InChI is InChI=1S/C12H13Br2ClN2O2/c1-8(12(2,14)7-13)17-19-11(18)16-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H,16,18)/b17-8-.
What are the key properties of [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate?
[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate has a molecular weight of 412.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 23260812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).