(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C13H9ClN4O3 — CID 90585394

IUPAC(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1Cc2cncnc2C1
InChIInChI=1S/C13H9ClN4O3/c14-10-2-1-8(3-12(10)18(20)21)13(19)17-5-9-4-15-7-16-11(9)6-17/h1-4,7H,5-6H2
InChIKeyIGDDWKXDPWNBMW-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.19
Rot. Bonds2

About (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 90585394) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID90585394
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1Cc2cncnc2C1
InChIInChI=1S/C13H9ClN4O3/c14-10-2-1-8(3-12(10)18(20)21)13(19)17-5-9-4-15-7-16-11(9)6-17/h1-4,7H,5-6H2
InChIKeyIGDDWKXDPWNBMW-UHFFFAOYSA-N
XLogP2.19
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 71805819
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(2,5-dimethylphenyl)methanone
CID 90585336
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
4-chloro-3-nitrobenzohydrazide
CID 3704353
(4-chloro-3-nitrophenyl)-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 90585394) is (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1Cc2cncnc2C1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is IGDDWKXDPWNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c14-10-2-1-8(3-12(10)18(20)21)13(19)17-5-9-4-15-7-16-11(9)6-17/h1-4,7H,5-6H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 304.69 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 90585394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).