carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene

C9H8Cl2N2O4 — CID 118954379

IUPACcarboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Cl.O=C(O)N=NC(=O)O
InChIInChI=1S/C7H6Cl2.C2H2N2O4/c1-5-2-3-6(8)4-7(5)9;5-1(6)3-4-2(7)8/h2-4H,1H3;(H,5,6)(H,7,8)
InChIKeyCFLCOUKLDYWKSQ-UHFFFAOYSA-N
MW279.08 g/mol
LogP4.10
Rot. Bonds

About carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene

carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene (PubChem CID 118954379) has the molecular formula C9H8Cl2N2O4 and a molecular weight of 279.08 g/mol. Its IUPAC name is carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene.

Molecular Properties

Compound Namecarboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene
PubChem CID118954379
Molecular FormulaC9H8Cl2N2O4
Molecular Weight279.08 g/mol
Exact Mass277.99
IUPAC Namecarboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Cl.O=C(O)N=NC(=O)O
InChIInChI=1S/C7H6Cl2.C2H2N2O4/c1-5-2-3-6(8)4-7(5)9;5-1(6)3-4-2(7)8/h2-4H,1H3;(H,5,6)(H,7,8)
InChIKeyCFLCOUKLDYWKSQ-UHFFFAOYSA-N
XLogP4.10
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methanone
CID 63492857
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-(3-chloro-4-methylphenyl)-3-(2,4-dichlorophenyl)propanoic acid
CID 83954730
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
(3-chloro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 79736289
2-(2,4-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
CID 172914048
6-(2,4-dichlorophenoxy)-3-methylpyridine-2-carboxylic acid
CID 70146430
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837

Frequently Asked Questions

What is the IUPAC name of carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene?
The IUPAC name of carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene (CID 118954379) is carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene.
What is the SMILES notation for carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene?
The canonical SMILES for carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene is Cc1ccc(Cl)cc1Cl.O=C(O)N=NC(=O)O.
What is the InChIKey of carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene?
The InChIKey is CFLCOUKLDYWKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2.C2H2N2O4/c1-5-2-3-6(8)4-7(5)9;5-1(6)3-4-2(7)8/h2-4H,1H3;(H,5,6)(H,7,8).
What are the key properties of carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene?
carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene has a molecular weight of 279.08 g/mol, XLogP of 4.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyiminocarbamic acid;2,4-dichloro-1-methylbenzene is sourced from PubChem (CID 118954379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).