(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one

C14H12N4O4 — CID 25336222

IUPAC(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C14H12N4O4/c1-8-14(19)17-10-7-9(4-5-12(10)22-8)16-13-11(18(20)21)3-2-6-15-13/h2-8H,1H3,(H,15,16)(H,17,19)/t8-/m1/s1
InChIKeyPHKYVLSXJHJPHH-MRVPVSSYSA-N
MW300.27 g/mol
LogP2.45
Rot. Bonds3

About (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one

(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 25336222) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID25336222
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C14H12N4O4/c1-8-14(19)17-10-7-9(4-5-12(10)22-8)16-13-11(18(20)21)3-2-6-15-13/h2-8H,1H3,(H,15,16)(H,17,19)/t8-/m1/s1
InChIKeyPHKYVLSXJHJPHH-MRVPVSSYSA-N
XLogP2.45
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
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

(2S)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
CID 25336221
2-methyl-6-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 126781621
4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
CID 9145707
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
CID 9145041
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one
CID 18095961
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
N-methyl-3-nitropyridin-2-amine
CID 556349
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 67021570
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylmethanesulfonamide
CID 8844758
3-nitro-N-(2,4,6-trimethylphenyl)pyridin-2-amine
CID 23279474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one (CID 25336222) is (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one is C[C@H]1Oc2ccc(Nc3ncccc3[N+](=O)[O-])cc2NC1=O.
What is the InChIKey of (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is PHKYVLSXJHJPHH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-8-14(19)17-10-7-9(4-5-12(10)22-8)16-13-11(18(20)21)3-2-6-15-13/h2-8H,1H3,(H,15,16)(H,17,19)/t8-/m1/s1.
What are the key properties of (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 300.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25336222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).