7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C19H17ClN4O5 — CID 30495547

IUPAC7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)ccc2N1
InChIInChI=1S/C19H17ClN4O5/c20-13-2-4-15(16(10-13)24(27)28)22-5-7-23(8-6-22)19(26)12-1-3-14-17(9-12)29-11-18(25)21-14/h1-4,9-10H,5-8,11H2,(H,21,25)
InChIKeyUFUMPZDGEKRXDC-UHFFFAOYSA-N
MW416.82 g/mol
LogP2.54
Rot. Bonds3

About 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 30495547) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID30495547
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)ccc2N1
InChIInChI=1S/C19H17ClN4O5/c20-13-2-4-15(16(10-13)24(27)28)22-5-7-23(8-6-22)19(26)12-1-3-14-17(9-12)29-11-18(25)21-14/h1-4,9-10H,5-8,11H2,(H,21,25)
InChIKeyUFUMPZDGEKRXDC-UHFFFAOYSA-N
XLogP2.54
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 52.54
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

3H-benzimidazol-5-yl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808577
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 22829875
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2964859
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
CID 27808316

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 30495547) is 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)ccc2N1.
What is the InChIKey of 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UFUMPZDGEKRXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c20-13-2-4-15(16(10-13)24(27)28)22-5-7-23(8-6-22)19(26)12-1-3-14-17(9-12)29-11-18(25)21-14/h1-4,9-10H,5-8,11H2,(H,21,25).
What are the key properties of 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 416.82 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 30495547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).