4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid

C14H14N2O5 — CID 76940760

IUPAC4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H14N2O5/c17-13-4-1-3-10-9-11(16(20)21)6-7-12(10)15(13)8-2-5-14(18)19/h2,5-7,9H,1,3-4,8H2,(H,18,19)
InChIKeyCNQUBXSOWRGARR-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.90
Rot. Bonds4

About 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid

4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid (PubChem CID 76940760) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
PubChem CID76940760
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H14N2O5/c17-13-4-1-3-10-9-11(16(20)21)6-7-12(10)15(13)8-2-5-14(18)19/h2,5-7,9H,1,3-4,8H2,(H,18,19)
InChIKeyCNQUBXSOWRGARR-UHFFFAOYSA-N
XLogP1.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
(E)-4-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 55065477
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
CID 77022800
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670

Frequently Asked Questions

What is the IUPAC name of 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid (CID 76940760) is 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid is O=C(O)C=CCN1C(=O)CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
The InChIKey is CNQUBXSOWRGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-13-4-1-3-10-9-11(16(20)21)6-7-12(10)15(13)8-2-5-14(18)19/h2,5-7,9H,1,3-4,8H2,(H,18,19).
What are the key properties of 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid?
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid has a molecular weight of 290.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).