3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide

C25H22N2O3 — CID 18284036

IUPAC3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O3/c1-15-7-6-12-21(24(15)27(29)30)25(28)26-14-16-13-22-17-8-2-4-10-19(17)23(16)20-11-5-3-9-18(20)22/h2-12,16,22-23H,13-14H2,1H3,(H,26,28)
InChIKeyUNMMJDHXWJCUOM-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.93
Rot. Bonds4

About 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide

3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide (PubChem CID 18284036) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
PubChem CID18284036
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
SMILESCc1cccc(C(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C25H22N2O3/c1-15-7-6-12-21(24(15)27(29)30)25(28)26-14-16-13-22-17-8-2-4-10-19(17)23(16)20-11-5-3-9-18(20)22/h2-12,16,22-23H,13-14H2,1H3,(H,26,28)
InChIKeyUNMMJDHXWJCUOM-UHFFFAOYSA-N
XLogP4.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
4-methyl-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide
CID 5298348
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
4-methylsulfonyl-N-[[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzamide
CID 25496478
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide (CID 18284036) is 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide is Cc1cccc(C(=O)NCC2CC3c4ccccc4C2c2ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide?
The InChIKey is UNMMJDHXWJCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-7-6-12-21(24(15)27(29)30)25(28)26-14-16-13-22-17-8-2-4-10-19(17)23(16)20-11-5-3-9-18(20)22/h2-12,16,22-23H,13-14H2,1H3,(H,26,28).
What are the key properties of 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide?
3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide has a molecular weight of 398.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl)benzamide is sourced from PubChem (CID 18284036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).