(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate

C13H15N3O4 — CID 2337752

IUPAC(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate
SMILESO=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c17-13(10-5-4-6-11(9-10)16(18)19)20-15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKeyFYIPNJMDLPBTAZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.23
Rot. Bonds2

About (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate (PubChem CID 2337752) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate
PubChem CID2337752
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate
SMILESO=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c17-13(10-5-4-6-11(9-10)16(18)19)20-15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKeyFYIPNJMDLPBTAZ-UHFFFAOYSA-N
XLogP2.23
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.23
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'-[(4-fluorobenzoyl)oxy]-3-nitrobenzenecarboximidamide
CID 5332730
Stk298632
CID 5338713
3-Nitrobenzoate
CID 3271820
2,6-dimethylbenzo-1,4-quinone 1-[O-(3-nitrobenzoyl)oxime]
CID 885308
[(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 885433
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate
CID 2309932
2,3-dimethylbenzo-1,4-quinone 1-(O-{3-nitrobenzoyl}oxime)
CID 5455714
(4Z)-2-isopropyl-5-methylbenzo-1,4-quinone 4-[O-(3-nitrobenzoyl)oxime]
CID 6152524
N'-[(3-fluorobenzoyl)oxy]-3-nitrobenzenecarboximidamide
CID 5332754
N'-[(2-fluorobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide
CID 9586219
N'-[(3-methylbenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide
CID 5344814
Acetamidoxime, O-benzoyl-2-(p-nitrophenyl)-
CID 6535921

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate?
The IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate (CID 2337752) is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate.
What is the SMILES notation for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate?
The canonical SMILES for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate is O=C(ONC1=NCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate?
The InChIKey is FYIPNJMDLPBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-13(10-5-4-6-11(9-10)16(18)19)20-15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8H2,(H,14,15).
What are the key properties of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate?
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate has a molecular weight of 277.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 3-nitrobenzoate is sourced from PubChem (CID 2337752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).