3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide

C22H15N3O5 — CID 1364333

IUPAC3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O5/c1-13-12-15(8-11-19(13)25(28)29)20(26)23-16-9-6-14(7-10-16)21-24-18-5-3-2-4-17(18)22(27)30-21/h2-12H,1H3,(H,23,26)
InChIKeyYIBFBMMCVZJMQX-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.32
Rot. Bonds4

About 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide

3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide (PubChem CID 1364333) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
PubChem CID1364333
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O5/c1-13-12-15(8-11-19(13)25(28)29)20(26)23-16-9-6-14(7-10-16)21-24-18-5-3-2-4-17(18)22(27)30-21/h2-12H,1H3,(H,23,26)
InChIKeyYIBFBMMCVZJMQX-UHFFFAOYSA-N
XLogP4.32
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1100251
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 3120651
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1371953
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]cyclopropanecarboxamide
CID 977986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide (CID 1364333) is 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide is Cc1cc(C(=O)Nc2ccc(-c3nc4ccccc4c(=O)o3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide?
The InChIKey is YIBFBMMCVZJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c1-13-12-15(8-11-19(13)25(28)29)20(26)23-16-9-6-14(7-10-16)21-24-18-5-3-2-4-17(18)22(27)30-21/h2-12H,1H3,(H,23,26).
What are the key properties of 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide?
3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide has a molecular weight of 401.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide is sourced from PubChem (CID 1364333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).