N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide

C16H13ClN4O7 — CID 78825891

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O7/c1-9-13(6-12(20(25)26)7-15(9)21(27)28)16(22)18(2)8-10-5-11(19(23)24)3-4-14(10)17/h3-7H,8H2,1-2H3
InChIKeyRQGVZVNYBTZIDS-UHFFFAOYSA-N
MW408.75 g/mol
LogP3.65
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide

N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide (PubChem CID 78825891) has the molecular formula C16H13ClN4O7 and a molecular weight of 408.75 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
PubChem CID78825891
Molecular FormulaC16H13ClN4O7
Molecular Weight408.75 g/mol
Exact Mass408.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN4O7/c1-9-13(6-12(20(25)26)7-15(9)21(27)28)16(22)18(2)8-10-5-11(19(23)24)3-4-14(10)17/h3-7H,8H2,1-2H3
InChIKeyRQGVZVNYBTZIDS-UHFFFAOYSA-N
XLogP3.65
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(2-chloro-5-nitrophenyl)methyl]-2-(dimethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 75396466
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 51298851
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-methoxyethoxy)-N-methylpyridine-3-carboxamide
CID 47069912
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide (CID 78825891) is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide is Cc1c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide?
The InChIKey is RQGVZVNYBTZIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O7/c1-9-13(6-12(20(25)26)7-15(9)21(27)28)16(22)18(2)8-10-5-11(19(23)24)3-4-14(10)17/h3-7H,8H2,1-2H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide has a molecular weight of 408.75 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide is sourced from PubChem (CID 78825891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).