(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane

C9H11ClN4O — CID 144514753

IUPAC(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane
SMILESCC.O/N=C\c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H5ClN4O.C2H6/c8-6-5-4(2-12-13)1-9-7(5)11-3-10-6;1-2/h1-3,13H,(H,9,10,11);1-2H3/b12-2-;
InChIKeyGXUAJVCSHAXBSO-QPBZENRTSA-N
MW226.67 g/mol
LogP2.45
Rot. Bonds1

About (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane

(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane (PubChem CID 144514753) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane.

Molecular Properties

Compound Name(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane
PubChem CID144514753
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane
SMILESCC.O/N=C\c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H5ClN4O.C2H6/c8-6-5-4(2-12-13)1-9-7(5)11-3-10-6;1-2/h1-3,13H,(H,9,10,11);1-2H3/b12-2-;
InChIKeyGXUAJVCSHAXBSO-QPBZENRTSA-N
XLogP2.45
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7H-Pyrrolo(2,3-d)pyrimidine, 4-chloro-
CID 5356682
4-chloro-7H-pyrrolo(2,3-d)pyrimidin-2-amine
CID 5324413
5-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
CID 5380710
6-Chloro-7-iodo-7-deazapurine
CID 14809281
4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine
CID 11106092
(R)-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 46837499
5H-Pyrrolo(3,2-d)pyrimidin-4-amine, 2-methyl-N-2-propenyl-
CID 5746216
4-Chloro-5-fluoro-7H-pyrrolo(2,3-d)pyrimidine
CID 11321224
2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine
CID 14116871
2,4-Dichloro-5-iodo-7H-pyrrolo(2,3-d)pyrimidine
CID 57415902
4-Chloro-5-iodo-2-methyl-7H-pyrrolo(2,3-d)pyrimidine
CID 66570709
4-Chloro-5-methyl-7H-pyrrolo(2,3-d)pyrimidine
CID 14809282

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane?
The IUPAC name of (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane (CID 144514753) is (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane.
What is the SMILES notation for (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane?
The canonical SMILES for (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane is CC.O/N=C\c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane?
The InChIKey is GXUAJVCSHAXBSO-QPBZENRTSA-N. The full InChI is InChI=1S/C7H5ClN4O.C2H6/c8-6-5-4(2-12-13)1-9-7(5)11-3-10-6;1-2/h1-3,13H,(H,9,10,11);1-2H3/b12-2-;.
What are the key properties of (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane?
(NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane has a molecular weight of 226.67 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylidene]hydroxylamine;ethane is sourced from PubChem (CID 144514753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).