6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one

C14H17N3O4 — CID 115698455

IUPAC6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCCC3CC3)cc2N1
InChIInChI=1S/C14H17N3O4/c18-14-8-21-13-7-12(17(19)20)10(6-11(13)16-14)15-5-1-2-9-3-4-9/h6-7,9,15H,1-5,8H2,(H,16,18)
InChIKeyLHPVZIAQVOMDNY-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.53
Rot. Bonds6

About 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one

6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 115698455) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID115698455
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCCC3CC3)cc2N1
InChIInChI=1S/C14H17N3O4/c18-14-8-21-13-7-12(17(19)20)10(6-11(13)16-14)15-5-1-2-9-3-4-9/h6-7,9,15H,1-5,8H2,(H,16,18)
InChIKeyLHPVZIAQVOMDNY-UHFFFAOYSA-N
XLogP2.53
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one (CID 115698455) is 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(NCCCC3CC3)cc2N1.
What is the InChIKey of 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is LHPVZIAQVOMDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-14-8-21-13-7-12(17(19)20)10(6-11(13)16-14)15-5-1-2-9-3-4-9/h6-7,9,15H,1-5,8H2,(H,16,18).
What are the key properties of 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 291.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115698455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).