1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide

C14H13ClN2O3 — CID 144972005

IUPAC1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
SMILESCc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1.NC=O
InChIInChI=1S/C13H10ClNO2.CH3NO/c1-9-2-4-10(5-3-9)12-8-11(15(16)17)6-7-13(12)14;2-1-3/h2-8H,1H3;1H,(H2,2,3)
InChIKeyPLBXZFWIWFNYSV-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.33
Rot. Bonds2

About 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide

1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide (PubChem CID 144972005) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide.

Molecular Properties

Compound Name1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
PubChem CID144972005
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
SMILESCc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1.NC=O
InChIInChI=1S/C13H10ClNO2.CH3NO/c1-9-2-4-10(5-3-9)12-8-11(15(16)17)6-7-13(12)14;2-1-3/h2-8H,1H3;1H,(H2,2,3)
InChIKeyPLBXZFWIWFNYSV-UHFFFAOYSA-N
XLogP3.33
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
2-(2-chloro-5-nitrophenyl)-5-methylpyridine
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1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
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4-[[4-(2-chloro-5-nitrophenyl)phenyl]methylideneamino]phenol
CID 122518423
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
2-(4-tert-butylphenyl)-5-(2-chloro-5-nitrophenyl)-1,3,4-thiadiazole
CID 134121605
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
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CID 21051004

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide?
The IUPAC name of 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide (CID 144972005) is 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide.
What is the SMILES notation for 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide?
The canonical SMILES for 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide is Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1.NC=O.
What is the InChIKey of 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide?
The InChIKey is PLBXZFWIWFNYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2.CH3NO/c1-9-2-4-10(5-3-9)12-8-11(15(16)17)6-7-13(12)14;2-1-3/h2-8H,1H3;1H,(H2,2,3).
What are the key properties of 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide?
1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide has a molecular weight of 292.72 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide is sourced from PubChem (CID 144972005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).