N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide

C12H11ClN2O3 — CID 12815645

IUPACN-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)N=C=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c1-8(2)15(12(18)14-7-16)11(17)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3
InChIKeyUXWAFELRHZQSRO-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.65
Rot. Bonds2

About N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide

N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide (PubChem CID 12815645) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide
PubChem CID12815645
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC NameN-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)N=C=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O3/c1-8(2)15(12(18)14-7-16)11(17)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3
InChIKeyUXWAFELRHZQSRO-UHFFFAOYSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-propan-2-ylbenzamide
CID 1243431
N,N'-diacetyl-4-chloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 3820065
1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
CID 15903801
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
4-chloro-N-(2-chloropropyl)-N-methylbenzamide
CID 63393567
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
4-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-N-propan-2-ylbenzamide;titanium
CID 174383702
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
2-chloro-1-(4-chlorophenyl)-2-nitrosoethanone
CID 91247722

Frequently Asked Questions

What is the IUPAC name of N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide (CID 12815645) is N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide is CC(C)N(C(=O)N=C=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is UXWAFELRHZQSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-8(2)15(12(18)14-7-16)11(17)9-3-5-10(13)6-4-9/h3-6,8H,1-2H3.
What are the key properties of N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide?
N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 266.68 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbonisocyanatidoyl-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 12815645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).