1,3-dinitrobenzene;N-(3-methylphenyl)formamide

C14H13N3O5 — CID 174339659

IUPAC1,3-dinitrobenzene;N-(3-methylphenyl)formamide
SMILESCc1cccc(NC=O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO.C6H4N2O4/c1-7-3-2-4-8(5-7)9-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3,(H,9,10);1-4H
InChIKeyYFDPMUOCRWUSIG-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.07
Rot. Bonds4

About 1,3-dinitrobenzene;N-(3-methylphenyl)formamide

1,3-dinitrobenzene;N-(3-methylphenyl)formamide (PubChem CID 174339659) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 1,3-dinitrobenzene;N-(3-methylphenyl)formamide.

Molecular Properties

Compound Name1,3-dinitrobenzene;N-(3-methylphenyl)formamide
PubChem CID174339659
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name1,3-dinitrobenzene;N-(3-methylphenyl)formamide
SMILESCc1cccc(NC=O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H9NO.C6H4N2O4/c1-7-3-2-4-8(5-7)9-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3,(H,9,10);1-4H
InChIKeyYFDPMUOCRWUSIG-UHFFFAOYSA-N
XLogP3.07
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1,3-dinitrobenzene;3-methylaniline
CID 158923372
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
CID 63441597
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;N-(3-methylphenyl)formamide?
The IUPAC name of 1,3-dinitrobenzene;N-(3-methylphenyl)formamide (CID 174339659) is 1,3-dinitrobenzene;N-(3-methylphenyl)formamide.
What is the SMILES notation for 1,3-dinitrobenzene;N-(3-methylphenyl)formamide?
The canonical SMILES for 1,3-dinitrobenzene;N-(3-methylphenyl)formamide is Cc1cccc(NC=O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;N-(3-methylphenyl)formamide?
The InChIKey is YFDPMUOCRWUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C6H4N2O4/c1-7-3-2-4-8(5-7)9-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-6H,1H3,(H,9,10);1-4H.
What are the key properties of 1,3-dinitrobenzene;N-(3-methylphenyl)formamide?
1,3-dinitrobenzene;N-(3-methylphenyl)formamide has a molecular weight of 303.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;N-(3-methylphenyl)formamide is sourced from PubChem (CID 174339659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).