(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone

C12H13N5O4 — CID 169325446

IUPAC(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(N=[N+]=[N-])cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-8-10(14-15-13)6-9(7-11(8)17(19)20)12(18)16-2-4-21-5-3-16/h6-7H,2-5H2,1H3
InChIKeyQWMBBIWZAWAJIM-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.32
Rot. Bonds3

About (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone

(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone (PubChem CID 169325446) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
PubChem CID169325446
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone
SMILESCc1c(N=[N+]=[N-])cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-8-10(14-15-13)6-9(7-11(8)17(19)20)12(18)16-2-4-21-5-3-16/h6-7H,2-5H2,1H3
InChIKeyQWMBBIWZAWAJIM-UHFFFAOYSA-N
XLogP2.32
TPSA121.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
4-(5-azido-4-methyl-2-nitrophenyl)morpholine
CID 150718881
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
methyl 2-[5-(morpholine-4-carbonyl)-2-nitrophenoxy]acetate
CID 22636380
(4-azido-2-methoxyquinolin-6-yl)-morpholin-4-ylmethanone
CID 177077562
[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133338332
[4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133463468
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075

Frequently Asked Questions

What is the IUPAC name of (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The IUPAC name of (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone (CID 169325446) is (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone is Cc1c(N=[N+]=[N-])cc(C(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
The InChIKey is QWMBBIWZAWAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8-10(14-15-13)6-9(7-11(8)17(19)20)12(18)16-2-4-21-5-3-16/h6-7H,2-5H2,1H3.
What are the key properties of (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone?
(3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone has a molecular weight of 291.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-4-methyl-5-nitrophenyl)-morpholin-4-ylmethanone is sourced from PubChem (CID 169325446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).