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

C13H15N3O4 — CID 2309932

IUPAC(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate
SMILESO=C(ONC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O4/c17-13(10-5-7-11(8-6-10)16(18)19)20-15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyMLSWOCULLFBWOK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.23
Rot. Bonds2

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

(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate (PubChem CID 2309932) 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) 4-nitrobenzoate.

Molecular Properties

Compound Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate
PubChem CID2309932
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate
SMILESO=C(ONC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15N3O4/c17-13(10-5-7-11(8-6-10)16(18)19)20-15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyMLSWOCULLFBWOK-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

CID 4419940
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CID 5348240
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CID 77456
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CID 10125148
CID 10125148
CID 12135445
CID 12135445
CID 2337752
CID 2337752
CID 9586219
CID 9586219
CID 2306400
CID 2306400
CID 5344814
CID 5344814
CID 6535921
CID 6535921
CID 36670
CID 36670
CID 426419
CID 426419

Frequently Asked Questions

What is the IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate?
The IUPAC name of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate (CID 2309932) is (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate.
What is the SMILES notation for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate?
The canonical SMILES for (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate is O=C(ONC1=NCCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate?
The InChIKey is MLSWOCULLFBWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-13(10-5-7-11(8-6-10)16(18)19)20-15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15).
What are the key properties of (3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-nitrobenzoate?
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) 4-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) 4-nitrobenzoate is sourced from PubChem (CID 2309932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).